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All results from a given calculation for KOH (Potassium hydroxide)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-675.421297
Energy at 298.15K-675.422596
HF Energy-675.421297
Nuclear repulsion energy44.377953
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3788 3749 1.06      
2 Σ 485 480 55.83      
3 Π 234 231 45.50      
3 Π 234 231 45.50      

Unscaled Zero Point Vibrational Energy (zpe) 2370.0 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2345.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/6-31G(2df,p)
B
0.27895

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.737
O2 0.000 0.000 -1.449
H3 0.000 0.000 -2.414

Atom - Atom Distances (Å)
  K1 O2 H3
K12.18573.1509
O22.18570.9652
H33.15090.9652

picture of Potassium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 O2 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.524      
2 O -0.747      
3 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 5.933 5.933
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.320 0.000 0.000
y 0.000 -19.320 0.000
z 0.000 0.000 -16.757
Traceless
 xyz
x -1.281 0.000 0.000
y 0.000 -1.281 0.000
z 0.000 0.000 2.563
Polar
3z2-r25.126
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.191 0.000 0.000
y 0.000 5.191 0.000
z 0.000 0.000 4.922


<r2> (average value of r2) Å2
<r2> 44.470
(<r2>)1/2 6.669